1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H44F2N4O6S — CID 46888938

IUPAC1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)CCN2)c1
InChIInChI=1S/C35H44F2N4O6S/c1-5-12-40(13-6-2)35(44)26-16-23(3)15-25(20-26)34(43)39-31(19-24-17-27(36)21-28(37)18-24)33(42)32-22-41(14-11-38-32)48(45,46)30-9-7-29(47-4)8-10-30/h7-10,15-18,20-21,31-33,38,42H,5-6,11-14,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
InChIKeyAOGZWUVVSQQOOT-DSPMFFIESA-N
MW686.82 g/mol
LogP3.91
Rot. Bonds14

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 46888938) has the molecular formula C35H44F2N4O6S and a molecular weight of 686.82 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID46888938
Molecular FormulaC35H44F2N4O6S
Molecular Weight686.82 g/mol
Exact Mass686.29
IUPAC Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)CCN2)c1
InChIInChI=1S/C35H44F2N4O6S/c1-5-12-40(13-6-2)35(44)26-16-23(3)15-25(20-26)34(43)39-31(19-24-17-27(36)21-28(37)18-24)33(42)32-22-41(14-11-38-32)48(45,46)30-9-7-29(47-4)8-10-30/h7-10,15-18,20-21,31-33,38,42H,5-6,11-14,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
InChIKeyAOGZWUVVSQQOOT-DSPMFFIESA-N
XLogP3.91
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.82
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 46888938) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)CCN2)c1.
What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is AOGZWUVVSQQOOT-DSPMFFIESA-N. The full InChI is InChI=1S/C35H44F2N4O6S/c1-5-12-40(13-6-2)35(44)26-16-23(3)15-25(20-26)34(43)39-31(19-24-17-27(36)21-28(37)18-24)33(42)32-22-41(14-11-38-32)48(45,46)30-9-7-29(47-4)8-10-30/h7-10,15-18,20-21,31-33,38,42H,5-6,11-14,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1.
What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 686.82 g/mol, XLogP of 3.91, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(4-methoxyphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 46888938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).